N-(2,6-dimethylphenyl)-3-methyl-3-pyridin-2-yl-4H-1,4-benzoxazin-2-imine

C22H21N3O — CID 6622677

IUPACN-(2,6-dimethylphenyl)-3-methyl-3-pyridin-2-yl-4H-1,4-benzoxazin-2-imine
SMILESCc1cccc(C)c1/N=C1\Oc2ccccc2NC1(C)c1ccccn1
InChIInChI=1S/C22H21N3O/c1-15-9-8-10-16(2)20(15)24-21-22(3,19-13-6-7-14-23-19)25-17-11-4-5-12-18(17)26-21/h4-14,25H,1-3H3/b24-21-
InChIKeyXZRRANSIAMLXES-FLFQWRMESA-N
MW343.43 g/mol
LogP5.15
Rot. Bonds2

About N-(2,6-dimethylphenyl)-3-methyl-3-pyridin-2-yl-4H-1,4-benzoxazin-2-imine

N-(2,6-dimethylphenyl)-3-methyl-3-pyridin-2-yl-4H-1,4-benzoxazin-2-imine (PubChem CID 6622677) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-3-methyl-3-pyridin-2-yl-4H-1,4-benzoxazin-2-imine.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-3-methyl-3-pyridin-2-yl-4H-1,4-benzoxazin-2-imine
PubChem CID6622677
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC NameN-(2,6-dimethylphenyl)-3-methyl-3-pyridin-2-yl-4H-1,4-benzoxazin-2-imine
SMILESCc1cccc(C)c1/N=C1\Oc2ccccc2NC1(C)c1ccccn1
InChIInChI=1S/C22H21N3O/c1-15-9-8-10-16(2)20(15)24-21-22(3,19-13-6-7-14-23-19)25-17-11-4-5-12-18(17)26-21/h4-14,25H,1-3H3/b24-21-
InChIKeyXZRRANSIAMLXES-FLFQWRMESA-N
XLogP5.15
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.43
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-3-methyl-3-pyridin-2-yl-4H-1,4-benzoxazin-2-imine?
The IUPAC name of N-(2,6-dimethylphenyl)-3-methyl-3-pyridin-2-yl-4H-1,4-benzoxazin-2-imine (CID 6622677) is N-(2,6-dimethylphenyl)-3-methyl-3-pyridin-2-yl-4H-1,4-benzoxazin-2-imine.
What is the SMILES notation for N-(2,6-dimethylphenyl)-3-methyl-3-pyridin-2-yl-4H-1,4-benzoxazin-2-imine?
The canonical SMILES for N-(2,6-dimethylphenyl)-3-methyl-3-pyridin-2-yl-4H-1,4-benzoxazin-2-imine is Cc1cccc(C)c1/N=C1\Oc2ccccc2NC1(C)c1ccccn1.
What is the InChIKey of N-(2,6-dimethylphenyl)-3-methyl-3-pyridin-2-yl-4H-1,4-benzoxazin-2-imine?
The InChIKey is XZRRANSIAMLXES-FLFQWRMESA-N. The full InChI is InChI=1S/C22H21N3O/c1-15-9-8-10-16(2)20(15)24-21-22(3,19-13-6-7-14-23-19)25-17-11-4-5-12-18(17)26-21/h4-14,25H,1-3H3/b24-21-.
What are the key properties of N-(2,6-dimethylphenyl)-3-methyl-3-pyridin-2-yl-4H-1,4-benzoxazin-2-imine?
N-(2,6-dimethylphenyl)-3-methyl-3-pyridin-2-yl-4H-1,4-benzoxazin-2-imine has a molecular weight of 343.43 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-3-methyl-3-pyridin-2-yl-4H-1,4-benzoxazin-2-imine is sourced from PubChem (CID 6622677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).